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过渡态中的例子疑问
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我想请问下这个例子是啥意思，为啥用两种方法，是做的link？为啥我重复不出来它的结果，特别是△G的数据 Supporting Information: “Imine” This is the lowest energy gas phase structure. Used to calculate gas phase barrier. ------------------------------------------------------------------------------ Using Gaussian 03: AM64L-G03RevE.01 11-Sep-2007 ===================================================================== # opt=maxcycle=250 freq=noraman b3lyp/6-31g(d) geom=connectivity gfprint gfinput scf=(direct,tight,maxcycle=300,xqc) #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------------------ Pointgroup= C1 Stoichiometry= C10H13N C1[X(C10H13N)] #Atoms= 24 Charge = 0 Multiplicity = 1 ------------------------------------------------------------------------------ SCF Energy= -443.629723627 Predicted Change= -6.497693D-09 ================================================================== Optimization completed. {Found 2 times} Item Max Val. Criteria Pass? RMS Val. Criteria Pass? Force 0.00001 || 0.00045 [ YES ] 0.00000 || 0.00030 [ YES ] Displ 0.00033 || 0.00180 [ YES ] 0.00033 || 0.00180 [ YES ] ------------------------------------------------------------------------------ Atomic Coordinates (Angstroms) Type X Y Z ------------------------------------------------------------------------------ C 2.104482 -1.389191 0.731569 H 2.238364 -2.291418 1.322952 C 0.848158 -0.787604 0.661784 H 0.008350 -1.224265 1.196984 C 0.650460 0.376382 -0.095137 C -0.721370 1.046110 -0.145888 C -1.081429 1.735768 1.179296 H -0.320374 2.480029 1.435893 H -1.144041 1.009100 1.994235 H -2.054249 2.230677 1.105170 C -1.769842 0.049095 -0.596295 H -1.576132 -0.419558 -1.577785 Supporting Information S18 H -0.671694 1.813718 -0.933881 C 1.742013 0.917135 -0.784897 H 1.605180 1.818254 -1.379255 C 3.001709 0.318536 -0.716865 H 3.836668 0.755077 -1.259022 C 3.186752 -0.837365 0.042252 H 4.165717 -1.306268 0.095325 N -2.790712 -0.244325 0.097602 C -3.724333 -1.217104 -0.441445 H -3.820214 -2.052753 0.262347 H -4.716083 -0.756135 -0.524027 H -3.436108 -1.616767 -1.428392 ------------------------------------------------------------------------------ Statistical Thermodynamic Analysis Temperature= 298.150 Kelvin Pressure= 1.00000 Atm ========================================================== SCF Energy= -443.629723627 Predicted Change= -6.497693D-09 Zero-point correction (ZPE)= -443.4225 0.20717 Internal Energy (U)= -443.4117 0.21799 Enthalpy (H)= -443.4107 0.21893 Gibbs Free Energy (G)= -443.4597 0.16996 ------------------------------------------------------------------------------ Frequencies -- 35.7614 56.2056 112.3324 ∆G SCS-MP2 CBS = -443.449538958 |
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